Molecule card · MolClass #13281

1918961

1918961: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

MolClass ID: 13281
InChIKey: RWFQUDMRZKVAPF-UHFFFAOYSA-N
Canonical SMILES: Cc1ccc(cc1)NC(=O)NC(CC(=O)c2ccc(cc2Cl)Cl)C(Cl)(Cl)Cl
Standard InChI: InChI=1S/C18H15Cl5N2O2/c1-10-2-5-12(6-3-10)24-17(27)25-16(18(21,22)23)9-15(26)13-7-4-11(19)8-14(13)20/h2-8,16H,9H2,1H3,(H2,24,25,27)
Stored Murcko scaffold: c1ccc(cc1)[CH]CCN[CH]Nc2ccccc2

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

No other molecules currently have this stored scaffold.

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 4; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 2; CDK 2.12 · 2026-08-19
Rotatable bonds: 8; CDK 2.12 · 2026-08-19
Topological polar surface area: 58.2 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 468.589 g/mol; CDK 2.12 · 2026-08-19
XLogP: 5.685; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Xenopus Actin Polymerization
Dataset #12 · 1918961